MOE Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, College of Chemistry and Materials Science, Northwest University, Xi'an 710069, China.
J Chem Phys. 2013 Aug 7;139(5):054305. doi: 10.1063/1.4817189.
The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.
通过组合的非对称密度泛函理论和从头算研究，探索了一系列三聚体簇的结构、相对稳定性、垂直电子离解能和磁性。利用几种交换相关泛函研究了不同卤素元素和中心原子对簇性质的影响。这些簇被证明具有比以前报道的双核超卤更强的超卤性质。计算得到的交换耦合常数表明过渡金属离子之间存在反铁磁耦合。自旋密度分析表明自旋离域在确定各种耦合强度中的重要性。自旋受挫在一些三聚体超卤中发生。强超卤性质和自旋受挫的共存意味着三聚体超卤有可能作为新型磁性材料的构建块。
